6-[(4-phenyltriazol-1-yl)methyl]-1H-3,1-benzoxazine-2,4-dione

C17H12N4O3 — CID 123637083

IUPAC6-[(4-phenyltriazol-1-yl)methyl]-1H-3,1-benzoxazine-2,4-dione
SMILESO=c1[nH]c2ccc(Cn3cc(-c4ccccc4)nn3)cc2c(=O)o1
InChIInChI=1S/C17H12N4O3/c22-16-13-8-11(6-7-14(13)18-17(23)24-16)9-21-10-15(19-20-21)12-4-2-1-3-5-12/h1-8,10H,9H2,(H,18,23)
InChIKeyPGPYHEIRLDTBHI-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.79
Rot. Bonds3

About 6-[(4-phenyltriazol-1-yl)methyl]-1H-3,1-benzoxazine-2,4-dione

6-[(4-phenyltriazol-1-yl)methyl]-1H-3,1-benzoxazine-2,4-dione (PubChem CID 123637083) has the molecular formula C17H12N4O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is 6-[(4-phenyltriazol-1-yl)methyl]-1H-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6-[(4-phenyltriazol-1-yl)methyl]-1H-3,1-benzoxazine-2,4-dione
PubChem CID123637083
Molecular FormulaC17H12N4O3
Molecular Weight320.31 g/mol
Exact Mass320.09
IUPAC Name6-[(4-phenyltriazol-1-yl)methyl]-1H-3,1-benzoxazine-2,4-dione
SMILESO=c1[nH]c2ccc(Cn3cc(-c4ccccc4)nn3)cc2c(=O)o1
InChIInChI=1S/C17H12N4O3/c22-16-13-8-11(6-7-14(13)18-17(23)24-16)9-21-10-15(19-20-21)12-4-2-1-3-5-12/h1-8,10H,9H2,(H,18,23)
InChIKeyPGPYHEIRLDTBHI-UHFFFAOYSA-N
XLogP1.79
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-benzylphenyl)methyl]-4-phenyltriazole
CID 11993966
1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole
CID 174984307
[4-[(4-phenyltriazol-1-yl)methyl]phenyl]borinic acid
CID 143877814
5-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]pyrimidine
CID 147598461
2-(difluoromethyl)-5-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]-1,3,4-oxadiazole
CID 155712024
1-benzyl-4-(4-chlorophenyl)triazole
CID 24809363
1H-3,1-benzoxazine-2,4-dione;hydrochloride
CID 142025242
4-[3-(1-benzyltriazol-4-yl)-1,2,4-oxadiazol-5-yl]-1H-quinolin-2-one
CID 166253991
5-(1-benzyltriazol-4-yl)-10-[10-(1-benzyltriazol-4-yl)-15,20-diphenyl-21,23-dihydroporphyrin-5-yl]-15,20-diphenyl-21,23-dihydroporphyrin
CID 102508906
1-benzyl-4-(3-ethynylphenyl)triazole
CID 132526695
3-(1-benzyltriazol-4-yl)chromen-2-one
CID 71541027
2-methyl-8-[(4-phenyltriazol-1-yl)methyl]indolo[2,1-b]quinazoline-6,12-dione
CID 123199900

Frequently Asked Questions

What is the IUPAC name of 6-[(4-phenyltriazol-1-yl)methyl]-1H-3,1-benzoxazine-2,4-dione?
The IUPAC name of 6-[(4-phenyltriazol-1-yl)methyl]-1H-3,1-benzoxazine-2,4-dione (CID 123637083) is 6-[(4-phenyltriazol-1-yl)methyl]-1H-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 6-[(4-phenyltriazol-1-yl)methyl]-1H-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 6-[(4-phenyltriazol-1-yl)methyl]-1H-3,1-benzoxazine-2,4-dione is O=c1[nH]c2ccc(Cn3cc(-c4ccccc4)nn3)cc2c(=O)o1.
What is the InChIKey of 6-[(4-phenyltriazol-1-yl)methyl]-1H-3,1-benzoxazine-2,4-dione?
The InChIKey is PGPYHEIRLDTBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3/c22-16-13-8-11(6-7-14(13)18-17(23)24-16)9-21-10-15(19-20-21)12-4-2-1-3-5-12/h1-8,10H,9H2,(H,18,23).
What are the key properties of 6-[(4-phenyltriazol-1-yl)methyl]-1H-3,1-benzoxazine-2,4-dione?
6-[(4-phenyltriazol-1-yl)methyl]-1H-3,1-benzoxazine-2,4-dione has a molecular weight of 320.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-phenyltriazol-1-yl)methyl]-1H-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 123637083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).